Chemical WorkBench

Short description: Chemistry simulation software

Chemical WorkBench is a proprietary simulation software tool aimed at the reactor scale kinetic modeling of homogeneous gas-phase and heterogeneous processes and kinetic mechanism development. It can be effectively used for the modeling, optimization, and design of a wide range of industrially and environmentally important chemistry-loaded processes. Chemical WorkBench is a modeling environment based on advanced scientific approaches, complementary databases, and accurate solution methods. Chemical WorkBench is developed and distributed by Kintech Lab.

## Contents

* 1 Chemical WorkBench models
* 2 Fields of application
* 3 External links
* 4 See also
* 5 References

## Chemical WorkBench models

Chemical WorkBench has an extensive library of physicochemical models:

* Thermodynamic Models
* Gas-Phase Kinetic Models
* Flame model
* Heterogeneous Kinetic Models
* Non-Equilibrium Plasma Models
* Detonation and Aerodynamic Models
* Membrane Separation Models
* Mechanism Analysis and Reduction

## Fields of application

Chemical WorkBench can be used by researchers and engineers working in the following fields:

* General chemical kinetics and thermodynamics
* Kinetic mechanisms development
* Thin films growth for microelectronics
* Nanotechnology
* Catalysis and chemical engineering
* Combustion, detonation and pollution control
* Waste treatment and recovering
* Plasma light sources and plasma chemistry
* High-temperature chemistry
* Education
* Combustion and detonation, clean power-generation technologies, safety analysis, CVD, heterogeneous and catalytic reactions and processes, and processes in non-equilibrium plasmas are the main areas of interest.

## External links

* Chemical WorkBench web page
* Video Review of Chemical Workbench-Tool for Modeling Reactive Flows and Developing Chemical Mechanisms

## See also

* Chemical kinetics
* Autochem
* Cantera
* CHEMKIN
* Kinetic PreProcessor (KPP)
* Laboratory information management system

## References

1\. https://web.archive.org/web/20090108090305/http://www.softscout.com/software/Science-and-Laboratory/Scientific-Modeling-and-Simulation/Chemical-Workbench.html
2\. Deminsky, M et al. (2003). "Chemical Workbench––integrated environment for materials science". Computational Materials Science 28 (2): 169–178. doi:10.1016/S0927-0256(03)00105-8.

3\. Astapenko, M et al. (2007). "First-Principles-Based Development of Kinetic Mechanisms in Chemically Active Light-Emitting Nonthermal Plasmas and Gases". AIP Conf. Proc. 901: 204–2014. doi:10.1063/1.2727370. Bibcode: 2007AIPC..901..204A.

* v
* t
* e

Computational chemistry software

Cheminformatics|

| Open-source|

* Avalon Cheminformatics Toolkit
* Bioclipse
* Blue Obelisk
* Chemistry Development Kit
* ECCE
* JOELib
* OELib
* Open Babel
* RDKit

|

Proprietary|

* Canvas
* Chemicalize
* Discovery Studio

Chemical kinetics|

| Open-source|

* APBS
* Cantera
* KPP

|

Proprietary|

* Autochem
* Chemical WorkBench
* CHEMKIN
* COSILAB
* DelPhi
* Khimera

Molecular modelling and visualization|

List of molecular graphics systems

| Open-source|

* Ascalaph Designer
* Avogadro
* BALL
* Biskit
* CPMD
* Gabedit
* Ghemical
* Jmol
* Molekel
* PyMOL
* QuteMol
* RasMol

|

Proprietary|

* Abalone
* ACD/ChemSketch
* Atomistix ToolKit
* ChemDraw
* EzMol
* Gaussian
* Maestro
* MarvinSketch
* MarvinView
* MODELLER
* Molecular Operating Environment
* Spartan
* UCSF Chimera
* VMD

Molecular docking|

List of protein-ligand docking software

| Open-source|

* AutoDock
* AutoDock Vina
* FlexAID
* rDock

|

Proprietary|

* Glide
* Molecular Operating Environment

Molecular dynamics|

| Open-source|

* GROMACS
* LAMMPS
* OpenMM
* PLUMED

|

Proprietary|

* Abalone
* AMBER
* CHARMM
* Desmond
* GROMOS
* NAMD

Quantum chemistry|

List of quantum chemistry and solid-state physics software

| Open-source|

* ABINIT
* ACES (CFOUR)
* AIMAll
* BigDFT
* CP2K
* DACAPO
* Dalton
* DP code
* FreeON
* HORTON
* MADNESS
* MPQC
* NWChem
* Octopus
* PSI
* PyQuante
* PySCF
* Quantum ESPRESSO (PWscf)
* RMG
* SAMSON
* SIESTA
* VB2000
* YAMBO code

|

Proprietary|

* ADF
* AMPAC
* DMol3
* CADPAC
* CASINO
* CASTEP
* COLUMBUS
* CONQUEST
* CPMD
* CRUNCH
* CRYSTAL
* DIRAC
* Firefly
* GAMESS (UK)
* GAMESS (US)
* Gaussian
* Jaguar
* MOLCAS
* MOLPRO
* MOPAC
* ONETEP
* OpenAtom
* ORCA
* PARSEC
* PLATO
* PQS
* Q-Chem
* Quantemol
* Scigress
* Spartan
* TeraChem
* TURBOMOLE
* VASP
* WIEN2k
* XMVB

Skeletal structure drawing|

| Open-source|

* BKChem
* JChemPaint
* JME Molecule Editor
* Molsketch
* XDrawChem

|

Proprietary|

* ACD/ChemSketch
* ChemDoodle
* ChemDraw
* MarvinSketch

Others|

* Aqion
* Eulim
* EXC code
* GenX
* GSim
* ICM (ICM-Browser)
* Materials Studio
* Molden
* OpenChrom
* RubyChem
* SASHIMI

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